Materials Data on Ba3SrTa2O9 by Materials Project

Abstract

Ba3SrTa2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (3.06 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.89 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–O bond lengths are 2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Ta5+ atom.